
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  22.1.0
 |___|_|             

User:   lacmarco@node065.cluster
Date:   Mon Mar 27 10:19:41 2023
Arch:   x86_64
Pid:    7617
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Reference energy: -8661686.411014

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 35093, 35158
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 40*40*140 grid
  Fine grid: 80*80*280 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 80*80*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 181.76 MiB
  Calculator: 508.25 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 41
Number of atomic orbitals: 468
Number of bands in calculation: 374
Number of valence electrons: 616
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  374 bands from LCAO basis set

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Au        |  
 |    |Au        Pd       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd      PdPd      |  
 |    |Au Pd     Au Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Pd Au     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Au Pd    |  
 | Pd |    PdAu      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Au        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.993657    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993657    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993657    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993657    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993657    4.010895   20.027238    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999105    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999105    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999105    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999105    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999105    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999105    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999105    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999105    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.982762    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999105    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999105    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.982762    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:22:13  -153.730846
iter:   2 10:23:05  -143.365737  -1.28  -1.20
iter:   3 10:23:58  -154.701941  -1.38  -1.27
iter:   4 10:25:02  -141.940411  -1.25  -1.23
iter:   5 10:26:07  -131.031236  -0.67  -1.32
iter:   6 10:27:13  -123.142928  -1.70  -1.67
iter:   7 10:28:17  -119.879211  -2.01  -1.78
iter:   8 10:28:52  -119.167452  -2.02  -1.85
iter:   9 10:29:29  -120.865667  -2.33  -1.99
iter:  10 10:30:05  -118.620622  -2.69  -1.92
iter:  11 10:30:41  -118.529849  -3.23  -2.14
iter:  12 10:31:16  -118.290789  -3.05  -2.18
iter:  13 10:31:53  -118.116321  -2.80  -2.33
iter:  14 10:32:29  -118.095349c -3.38  -2.55
iter:  15 10:33:05  -118.272937c -3.70  -2.69
iter:  16 10:33:42  -118.076484c -3.77  -2.47
iter:  17 10:34:18  -118.050652c -3.95  -2.75
iter:  18 10:34:54  -118.049111c -4.17  -2.90
iter:  19 10:35:30  -118.044696c -4.48  -2.99
iter:  20 10:36:06  -118.045147c -4.66  -3.14
iter:  21 10:36:43  -118.045999c -5.25  -3.36
iter:  22 10:37:18  -118.045188c -5.23  -3.40
iter:  23 10:37:55  -118.044581c -5.75  -3.52
iter:  24 10:38:31  -118.044317c -5.75  -3.66
iter:  25 10:39:08  -118.044235c -5.86  -3.81
iter:  26 10:39:44  -118.043985c -6.22  -3.90
iter:  27 10:40:20  -118.043880c -6.52  -4.10c
iter:  28 10:40:56  -118.043814c -6.62  -4.18c
iter:  29 10:41:32  -118.043834c -7.48c -4.23c

Converged after 29 iterations.

Dipole moment: (-5.199818, 0.071983, 0.051919) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -192.991801
Potential:      +17.566833
External:        +0.000000
XC:             +61.549298
Entropy (-ST):   -2.267218
Local:           -3.034555
--------------------------
Free energy:   -119.177443
Extrapolated:  -118.043834

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.36613    1.38260
  0   307     -0.33405    1.23804
  0   308     -0.30369    1.09066
  0   309     -0.27740    0.95945

  1   306     -0.32260    1.18335
  1   307     -0.27796    0.96228
  1   308     -0.25195    0.83376
  1   309     -0.22145    0.69020


Fermi level: -0.28551

No gap

Forces in eV/Ang:
  0 Au   -0.30319    0.10688   -0.49853
  1 Pd    0.07643    0.20360    0.04962
  2 Pd   -0.25511    0.28921   -0.04775
  3 Au    0.22002    0.21119   -0.09659
  4 Pd   -0.27179    0.13225    0.16879
  5 Au   -0.00671    0.18683    0.20709
  6 Pd   -0.14694   -0.03628    0.16132
  7 Pd   -0.00328    0.01262    0.47754
  8 Pd    0.06278    0.08273   -0.21962
  9 Pd   -0.00243   -0.14305   -0.02834
 10 Pd   -0.07926   -0.07930    0.21417
 11 Au    0.11438   -0.29312   -0.50773
 12 Pd   -0.27937   -0.27959   -0.06865
 13 Pd    0.00600   -0.16107   -0.23577
 14 Pd   -0.11738   -0.13661    0.00434
 15 Au   -0.00617   -0.17272    0.20484
 16 Pd    0.11821    0.04555    0.16146
 17 Pd    0.00644   -0.01543    0.22772
 18 Pd   -0.04742   -0.08157   -0.01901
 19 Pd   -0.00164    0.13432   -0.00586
 20 Au   -0.00111    0.00604   -0.57712
 21 Pd    0.21217    0.07520    0.07418
 22 Pd   -0.07331    0.06795    0.18718
 23 Pd    0.25719    0.13139   -0.16066
 24 Pd   -0.16189    0.13090   -0.07278
 25 Pd    0.27141    0.12529    0.14563
 26 Pd    0.00584   -0.00650   -0.04012
 27 Pd    0.14652   -0.03450    0.15847
 28 Pd   -0.00244    0.27075    0.06771
 29 Pd   -0.06066    0.07979   -0.21651
 30 Pd    0.00604   -0.01952   -0.24350
 31 Pd    0.07876   -0.07495    0.21622
 32 Pd   -0.08577   -0.08234    0.16007
 33 Pd    0.28616   -0.12250   -0.17850
 34 Pd   -0.00769   -0.12363   -0.16188
 35 Pd    0.12499   -0.13605   -0.03633
 36 Au    0.00016    0.00025   -0.00996
 37 Pd   -0.11582    0.04464    0.15946
 38 Pd   -0.00473   -0.28305    0.16110
 39 Pd    0.05018   -0.08027   -0.02122
 40 Au    0.00161    0.02839    0.29508

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Au        |  
 |    |Au        Pd       |  
 |    |    Pd        Pd   |  
 |    |     Pd        Pd  |  
 |   Pd        Pd         |  
 |    PdPd      PdPd      |  
 |    |Au Pd     Au Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Pd Au     Pd  |  
 |    |                   |  
 |    PdPd      Pd Pd     |  
 |    |Pd Pd     Au Pd    |  
 | Pd |    Pd Au     Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Au         Pd     |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     2.957890    0.010688    9.950147    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001300    2.025808   10.004962    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.962699    2.034369   12.000673    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.015660    0.021119   11.995789    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.961030    0.013225   14.027774    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.992986    2.024131   14.031604    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.973516    2.001819   16.032475    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993329    0.001262   16.064096    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.994487    0.008273   17.999828    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993414    1.991142   18.018957    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.980284    4.002966   10.021417    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.005095    5.987031    9.949227    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.960272    5.988384   11.998583    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994257    3.994789   11.981871    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.976471    3.997234   14.011329    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993040    5.999071   14.031379    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.000030    6.020898   16.032488    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.994301    4.009352   16.039115    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.983467    4.002738   18.019889    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993493    6.029775   18.021205    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993546    4.011500   19.969526    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.020322    0.007520   10.007418    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.975431    2.012243   10.018718    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.024824    2.018587   11.989382    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.966573    0.013090   11.998170    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.026246    0.012529   14.025459    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983346    2.004798   14.006883    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.013757    2.001998   16.032190    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982518    0.027075   16.023114    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.993039    0.007979   18.000140    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983366    2.003495   17.997440    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.006980    4.003400   10.021622    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.974185    6.008109   10.016007    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.027721    6.004093   11.987598    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.981993    3.998532   11.989259    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.011604    3.997291   14.007263    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.982778    6.016368   14.009899    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.987523    6.020807   16.032289    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982289    3.982590   16.032453    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.004122    4.002868   18.019668    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.982923    6.019182   18.051298    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:42:27  -126.484440  -1.45
iter:   2 10:43:02  -177.278791  -1.09  -1.77
iter:   3 10:43:38  -124.159516  -1.72  -1.35
iter:   4 10:44:14  -118.886735  -2.07  -1.93
iter:   5 10:44:50  -118.517253  -2.88  -2.35
iter:   6 10:45:26  -118.628975  -2.87  -2.47
iter:   7 10:46:02  -118.396931c -3.47  -2.35
iter:   8 10:46:38  -118.253838  -3.53  -2.54
iter:   9 10:47:13  -118.243728c -3.86  -2.89
iter:  10 10:47:49  -118.241349c -4.40  -3.02
iter:  11 10:48:27  -118.240024c -4.91  -3.12
iter:  12 10:49:14  -118.239521c -4.75  -3.18
iter:  13 10:50:01  -118.243976c -4.90  -3.30
iter:  14 10:50:46  -118.238914c -5.12  -3.21
iter:  15 10:51:31  -118.239030c -5.47  -3.51
iter:  16 10:52:17  -118.238351c -5.19  -3.62
iter:  17 10:53:03  -118.238086c -5.52  -3.77
iter:  18 10:53:48  -118.237969c -6.21  -3.83
iter:  19 10:54:35  -118.238359c -6.01  -3.89
iter:  20 10:55:20  -118.237713c -6.11  -3.76
iter:  21 10:56:06  -118.237678c -6.74  -4.12c
iter:  22 10:56:51  -118.237642c -6.63  -4.20c
iter:  23 10:57:37  -118.237671c -6.77  -4.34c
iter:  24 10:58:22  -118.237708c -7.25  -4.50c
iter:  25 10:59:06  -118.237758c -7.14  -4.57c
iter:  26 10:59:52  -118.237789c -7.44c -4.56c

Converged after 26 iterations.

Dipole moment: (-4.387211, -5.546865, 0.060816) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -195.659475
Potential:      +19.830384
External:        +0.000000
XC:             +61.802956
Entropy (-ST):   -2.281055
Local:           -3.071126
--------------------------
Free energy:   -119.378316
Extrapolated:  -118.237789

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.35887    1.33855
  0   307     -0.34047    1.25473
  0   308     -0.30773    1.09646
  0   309     -0.27999    0.95811

  1   306     -0.33450    1.22661
  1   307     -0.27929    0.95462
  1   308     -0.25493    0.83428
  1   309     -0.22634    0.69939


Fermi level: -0.28838

No gap

Forces in eV/Ang:
  0 Au   -0.03123    0.00087   -0.16550
  1 Pd    0.00573    0.05489   -0.01513
  2 Pd    0.00208   -0.07420   -0.00828
  3 Au   -0.09990   -0.08526   -0.03661
  4 Pd    0.04729    0.03688   -0.03562
  5 Au    0.00528   -0.04784    0.08847
  6 Pd    0.02424    0.02465    0.03372
  7 Pd    0.00372    0.04629    0.02455
  8 Pd   -0.03385    0.03749   -0.02652
  9 Pd    0.00052   -0.10144    0.02001
 10 Pd   -0.06078   -0.03655    0.00688
 11 Au   -0.00437   -0.00939   -0.19846
 12 Pd    0.09592    0.08477   -0.07849
 13 Pd    0.02567    0.02719   -0.01545
 14 Pd   -0.06344   -0.01974    0.08478
 15 Au    0.00482    0.06003   -0.11008
 16 Pd   -0.07803   -0.02163    0.07116
 17 Pd    0.00692   -0.04291    0.14310
 18 Pd   -0.10523   -0.03736   -0.01294
 19 Pd    0.00039    0.10320    0.05792
 20 Au   -0.00009    0.00019   -0.34647
 21 Pd    0.08298    0.01822   -0.02599
 22 Pd   -0.03612    0.04876   -0.05132
 23 Pd    0.02100    0.04075    0.04418
 24 Pd    0.04760    0.02499   -0.02345
 25 Pd   -0.03118    0.03477    0.06556
 26 Pd   -0.00721    0.04027   -0.01167
 27 Pd   -0.02460    0.02403    0.02737
 28 Pd   -0.00462   -0.05330    0.06488
 29 Pd    0.03417    0.03641   -0.02548
 30 Pd    0.00240   -0.02995    0.01985
 31 Pd    0.07134   -0.05337    0.00328
 32 Pd   -0.02674   -0.04569   -0.00236
 33 Pd   -0.06927   -0.01552   -0.00085
 34 Pd   -0.03222   -0.01579    0.02890
 35 Pd    0.06450   -0.02523    0.01835
 36 Au   -0.00793   -0.05820    0.15291
 37 Pd    0.07681   -0.02014    0.06636
 38 Pd   -0.00598    0.05282    0.06805
 39 Pd    0.10679   -0.03701   -0.01290
 40 Au    0.00098    0.03427    0.13117

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Au        |  
 |    |Au        Pd       |  
 |    |    Pd        Pd   |  
 |    |     Pd        Pd  |  
 |   Pd        Pd         |  
 |    PdPd      PdPd      |  
 |    |Au Pd     Au Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Pd Au     Pd  |  
 |    |                   |  
 |    PdPd      Pd Pd     |  
 |    |Pd Pd     Au Pd    |  
 | Pd |    PdAu      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Au         Pd     |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     2.949338    0.012549    9.923086    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.003212    2.035414   10.004057    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.958731    2.030687   11.998943    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.007912    0.014892   11.990028    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.961936    0.019603   14.026500    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993476    2.021763   14.045091    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.973853    2.004029   16.038973    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993698    0.006740   16.074762    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.991668    0.013905   17.993189    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993433    1.977235   18.020768    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.972058    3.997497   10.025730    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.006482    5.981131    9.918262    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.966589    5.993428   11.988515    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.997279    3.995230   11.976226    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.967313    3.992735   14.021053    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993488    6.003059   14.022222    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.993095    6.019185   16.043251    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.995194    4.004212   16.059161    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.970704    3.997140   18.018103    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993510    6.043739   18.027703    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993517    4.011620   19.920566    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.033267    0.010834   10.005681    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.970110    2.018915   10.015960    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.031453    2.025392   11.991764    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.969324    0.018093   11.994301    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.027169    0.018552   14.035323    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982622    2.009275   14.004893    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.013372    2.004165   16.037919    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.981952    0.025469   16.031617    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.995930    0.013439   17.993670    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983738    1.999764   17.995687    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.016401    3.996088   10.025559    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.969726    6.001550   10.018376    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.024550    6.000306   11.984559    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.978198    3.994697   11.989881    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.021007    3.992176   14.008754    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.981877    6.009745   14.027145    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.994360    6.019249   16.042474    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.981529    3.983939   16.042856    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.017108    3.997331   18.017849    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.983062    6.023552   18.071096    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:01:00  -121.290728  -2.25
iter:   2 11:01:46  -153.993679  -1.41  -1.97
iter:   3 11:02:31  -121.521659  -2.02  -1.47
iter:   4 11:03:16  -118.425905  -2.43  -2.07
iter:   5 11:04:01  -118.324581  -3.37  -2.70
iter:   6 11:04:47  -118.314581c -3.73  -2.87
iter:   7 11:05:32  -118.302750c -4.34  -2.85
iter:   8 11:06:17  -118.290790c -4.32  -3.01
iter:   9 11:07:02  -118.283064c -4.66  -3.10
iter:  10 11:07:46  -118.281849c -5.11  -3.38
iter:  11 11:08:32  -118.281466c -5.38  -3.53
iter:  12 11:09:22  -118.281742c -5.47  -3.67
iter:  13 11:10:12  -118.281923c -5.70  -3.70
iter:  14 11:11:01  -118.281823c -6.12  -3.81
iter:  15 11:11:51  -118.281522c -6.00  -3.75
iter:  16 11:12:42  -118.281327c -6.14  -4.02c
iter:  17 11:13:32  -118.281115c -6.34  -4.07c
iter:  18 11:14:22  -118.281026c -6.65  -4.21c
iter:  19 11:15:10  -118.280976c -6.98  -4.38c
iter:  20 11:16:01  -118.281003c -7.48c -4.47c

Converged after 20 iterations.

Dipole moment: (-3.985607, -6.985435, 0.062105) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -196.964677
Potential:      +20.854006
External:        +0.000000
XC:             +62.039107
Entropy (-ST):   -2.278824
Local:           -3.070027
--------------------------
Free energy:   -119.420415
Extrapolated:  -118.281003

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.36053    1.33227
  0   307     -0.34603    1.26632
  0   308     -0.31067    1.09576
  0   309     -0.28378    0.96164

  1   306     -0.34134    1.24435
  1   307     -0.28132    0.94934
  1   308     -0.25725    0.83063
  1   309     -0.22944    0.69949


Fermi level: -0.29146

No gap

Forces in eV/Ang:
  0 Au    0.00587    0.00177   -0.08889
  1 Pd    0.00002   -0.01106    0.00904
  2 Pd    0.06264   -0.06160   -0.00526
  3 Au   -0.02203   -0.00971   -0.08957
  4 Pd    0.01214   -0.02275    0.00017
  5 Au    0.00094   -0.00170   -0.03069
  6 Pd   -0.00135    0.00538   -0.01171
  7 Pd   -0.00775   -0.04649   -0.07538
  8 Pd   -0.04067    0.01788    0.03285
  9 Pd    0.00174   -0.08395    0.02422
 10 Pd   -0.03413   -0.01264   -0.00734
 11 Au    0.00559    0.01194   -0.10170
 12 Pd    0.03054    0.05060   -0.02782
 13 Pd   -0.01691    0.02412    0.03949
 14 Pd    0.03908    0.02426    0.02309
 15 Au   -0.00129   -0.01666    0.04073
 16 Pd    0.01672   -0.00405    0.00969
 17 Pd    0.00882    0.05540    0.03490
 18 Pd   -0.10322   -0.01751   -0.00985
 19 Pd    0.00101    0.10146   -0.00833
 20 Au    0.00009   -0.00875   -0.15370
 21 Pd    0.00504    0.00720    0.00960
 22 Pd   -0.00237    0.01836   -0.07282
 23 Pd   -0.08640   -0.06676    0.05976
 24 Pd    0.03467   -0.05275    0.02610
 25 Pd   -0.02855   -0.01678   -0.00966
 26 Pd    0.00807   -0.01334    0.04448
 27 Pd    0.00125    0.02397   -0.00381
 28 Pd    0.01451   -0.03446   -0.00597
 29 Pd    0.04079    0.01783    0.03829
 30 Pd    0.00005   -0.03010    0.06431
 31 Pd    0.02446   -0.01116   -0.04394
 32 Pd   -0.00608   -0.02662   -0.00554
 33 Pd   -0.04885    0.04258    0.02586
 34 Pd    0.03823    0.06270    0.06852
 35 Pd   -0.04387    0.02175    0.04957
 36 Au    0.01712    0.03142   -0.01545
 37 Pd   -0.01843   -0.02186    0.01733
 38 Pd   -0.00827    0.03245    0.04129
 39 Pd    0.10326   -0.01827   -0.01007
 40 Au    0.00035    0.03183    0.11481

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Au        |  
 |    |Au        Pd       |  
 |    |    Pd        Pd   |  
 |    |     Pd        Pd  |  
 |   Pd        Pd         |  
 |    PdPd      PdPd      |  
 |    |Au Pd     Au Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Pd Au     Pd  |  
 |    |                   |  
 |    PdPd      Pd Pd     |  
 |    |Pd Pd     Au Pd    |  
 | Pd |    PdAu      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Au         Pd     |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     2.943934    0.014464    9.894438    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.004672    2.039810   10.005289    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.963753    2.022575   11.997049    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.002960    0.012297   11.974095    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.961976    0.020340   14.027231    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993780    2.021870   14.048535    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.972696    2.005516   16.041535    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.992756    0.002822   16.072715    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.985155    0.019619   17.993082    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993667    1.958011   18.024777    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.962905    3.992618   10.028309    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.008775    5.977868    9.885962    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.971626    6.000695   11.979486    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.996334    3.997584   11.977382    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.967709    3.993037   14.028770    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993464    6.001227   14.025312    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.993172    6.018182   16.050765    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.996889    4.009514   16.074961    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.950031    3.991501   18.015759    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993646    6.065379   18.029460    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993508    4.010494   19.872215    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.041515    0.013933   10.006800    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.966785    2.025060   10.005917    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.024332    2.020145   12.000006    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.974207    0.013982   11.995635    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.025661    0.019911   14.039592    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983467    2.009402   14.009914    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.014490    2.008254   16.041214    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983709    0.021970   16.035185    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.002508    0.019046   17.994428    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983962    1.993686   18.002043    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.024741    3.990607   10.022849    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.966180    5.994188   10.019905    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.018436    6.003610   11.985433    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.981765    4.000792   11.998539    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.020109    3.991847   14.016110    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.983868    6.011126   14.032788    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.994016    6.015813   16.050779    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.979986    3.986944   16.054635    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.037911    3.991624   18.015443    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.983186    6.030231   18.098505    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:17:25  -120.266306  -2.41
iter:   2 11:18:19  -146.670520  -1.55  -2.05
iter:   3 11:19:13  -120.677107  -2.16  -1.53
iter:   4 11:20:09  -118.382460  -2.59  -2.11
iter:   5 11:21:05  -118.329588  -3.56  -2.86
iter:   6 11:22:01  -118.324234c -4.11  -3.04
iter:   7 11:22:58  -118.317283c -4.64  -3.03
iter:   8 11:23:54  -118.318299c -4.45  -3.22
iter:   9 11:24:51  -118.310601c -4.94  -3.16
iter:  10 11:25:48  -118.309740c -5.39  -3.50
iter:  11 11:26:44  -118.309623c -5.53  -3.66
iter:  12 11:27:40  -118.309632c -5.63  -3.77
iter:  13 11:28:37  -118.309574c -5.82  -3.74
iter:  14 11:29:33  -118.309465c -6.33  -4.04c
iter:  15 11:30:29  -118.309421c -6.06  -3.83
iter:  16 11:31:24  -118.309148c -6.35  -4.06c
iter:  17 11:32:20  -118.308999c -6.66  -4.19c
iter:  18 11:33:16  -118.308983c -7.05  -4.42c
iter:  19 11:34:12  -118.308972c -7.24  -4.53c
iter:  20 11:35:09  -118.309017c -7.62c -4.60c

Converged after 20 iterations.

Dipole moment: (-3.659345, -7.172108, 0.058915) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -199.128323
Potential:      +22.606837
External:        +0.000000
XC:             +62.404718
Entropy (-ST):   -2.271669
Local:           -3.056415
--------------------------
Free energy:   -119.444852
Extrapolated:  -118.309017

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.36565    1.33021
  0   307     -0.35163    1.26638
  0   308     -0.31545    1.09182
  0   309     -0.28993    0.96449

  1   306     -0.34883    1.25330
  1   307     -0.28680    0.94886
  1   308     -0.26211    0.82709
  1   309     -0.23376    0.69375


Fermi level: -0.29704

No gap

Forces in eV/Ang:
  0 Au    0.00182   -0.00500   -0.02249
  1 Pd   -0.00109   -0.00842   -0.01052
  2 Pd    0.00553   -0.02234   -0.00535
  3 Au   -0.01574   -0.03898   -0.03743
  4 Pd    0.02587   -0.02989   -0.00102
  5 Au   -0.01673    0.00440   -0.02783
  6 Pd    0.01466   -0.00449   -0.02456
  7 Pd    0.00131   -0.00957   -0.07405
  8 Pd   -0.02634   -0.00455    0.04751
  9 Pd   -0.00027   -0.04764   -0.02844
 10 Pd    0.00751    0.00750   -0.00473
 11 Au    0.00643   -0.00669   -0.00670
 12 Pd    0.03329    0.02456   -0.01443
 13 Pd   -0.01484    0.04317    0.00016
 14 Pd    0.03933    0.02270   -0.00689
 15 Au   -0.01258    0.00141    0.01845
 16 Pd   -0.01252    0.00302    0.01492
 17 Pd   -0.00873    0.00970    0.02912
 18 Pd   -0.04584    0.00559   -0.00105
 19 Pd   -0.00075    0.05779   -0.01632
 20 Au    0.00011    0.00246   -0.00037
 21 Pd   -0.00898   -0.00302    0.00242
 22 Pd    0.00615   -0.00894    0.01003
 23 Pd   -0.00312   -0.02167    0.02246
 24 Pd    0.02332   -0.00921   -0.00527
 25 Pd   -0.02350   -0.03584   -0.02535
 26 Pd    0.00840   -0.00912    0.01526
 27 Pd   -0.00976   -0.01683   -0.01767
 28 Pd   -0.00420   -0.03387   -0.01639
 29 Pd    0.02850   -0.00385    0.03977
 30 Pd    0.00008   -0.03549    0.06253
 31 Pd   -0.01647    0.00993    0.00130
 32 Pd    0.00263    0.00260   -0.00583
 33 Pd   -0.03671    0.01675    0.01008
 34 Pd    0.00622   -0.00621    0.05695
 35 Pd   -0.02630    0.03094    0.02241
 36 Au    0.00445    0.02199   -0.03755
 37 Pd    0.01983    0.01294    0.01493
 38 Pd    0.00902    0.04182   -0.03010
 39 Pd    0.04478    0.00520    0.01288
 40 Au    0.00087    0.03594    0.05226

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Au        |  
 |    |Au        Pd       |  
 |    |    Pd        Pd   |  
 |    |     Pd        Pd  |  
 |   Pd        Pd         |  
 |    PdPd      PdPd      |  
 |    |Au Pd     Au Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd        Au     Pd  |  
 |    |     Pd            |  
 |    PdPd      Pd Pd     |  
 |    |Pd Pd     Au Pd    |  
 | Pd |    PdAu      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Au         Pd     |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     2.941273    0.014678    9.880788    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.005250    2.041259   10.004147    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.964511    2.018043   11.995599    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.999350    0.006228   11.964685    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.964943    0.017549   14.027493    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.991635    2.022638   14.047637    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.974118    2.005414   16.039940    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.992765    0.001373   16.064695    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.980004    0.021113   17.998147    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993677    1.945425   18.021964    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.960761    3.991728   10.029250    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.010571    5.974866    9.873157    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.977308    6.005529   11.974216    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994508    4.003587   11.976424    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.971718    3.995300   14.030692    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.991803    6.001097   14.027843    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.990943    6.018272   16.056073    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.996203    4.011314   16.085248    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.937734    3.990170   18.014850    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993574    6.079842   18.028410    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993515    4.010611   19.854462    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.044143    0.014772   10.007333    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.966082    2.026147   10.005201    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.023770    2.017216   12.004727    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.978359    0.012760   11.994578    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.022915    0.016394   14.038628    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.984708    2.008725   14.012723    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.013714    2.007051   16.040606    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983450    0.017090   16.034930    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.007977    0.020585   17.998665    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.984080    1.987096   18.011063    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.025644    3.989704   10.023416    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.965029    5.991964   10.020109    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.012456    6.005840   11.986197    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982901    4.000523   12.007781    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.017795    3.995011   14.020816    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.984791    6.013590   14.031002    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.997165    6.016729   16.056187    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.980765    3.992729   16.054757    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.050125    3.990236   18.016389    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.983351    6.037110   18.114549    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:36:33  -118.374120  -2.90
iter:   2 11:37:29  -118.451937  -3.55  -2.83
iter:   3 11:38:25  -118.445101c -3.74  -2.63
iter:   4 11:39:21  -118.326480c -4.27  -2.64
iter:   5 11:40:18  -118.322057c -4.94  -3.23
iter:   6 11:41:15  -118.319896c -4.87  -3.39
iter:   7 11:42:12  -118.319508c -5.31  -3.59
iter:   8 11:43:09  -118.319482c -5.75  -3.71
iter:   9 11:44:06  -118.319714c -5.78  -3.83
iter:  10 11:45:04  -118.321619c -5.69  -3.91
iter:  11 11:46:01  -118.319356c -5.80  -3.44
iter:  12 11:46:58  -118.319279c -6.60  -4.15c
iter:  13 11:47:56  -118.319207c -6.67  -4.22c
iter:  14 11:48:53  -118.319131c -6.73  -4.37c
iter:  15 11:49:49  -118.319136c -7.07  -4.57c
iter:  16 11:50:44  -118.319141c -7.29  -4.60c
iter:  17 11:51:41  -118.319224c -7.27  -4.49c
iter:  18 11:52:39  -118.319161c -7.58c -4.35c

Converged after 18 iterations.

Dipole moment: (-3.476180, -6.444389, 0.056786) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -200.908020
Potential:      +24.126393
External:        +0.000000
XC:             +62.647116
Entropy (-ST):   -2.266383
Local:           -3.051459
--------------------------
Free energy:   -119.452352
Extrapolated:  -118.319161

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.36919    1.33094
  0   307     -0.35461    1.26456
  0   308     -0.31803    1.08784
  0   309     -0.29392    0.96753

  1   306     -0.35227    1.25364
  1   307     -0.29082    0.95209
  1   308     -0.26542    0.82681
  1   309     -0.23548    0.68630


Fermi level: -0.30041

No gap

Forces in eV/Ang:
  0 Au    0.00493   -0.00597   -0.00738
  1 Pd   -0.00105   -0.00827   -0.00340
  2 Pd    0.00807   -0.00430   -0.00332
  3 Au   -0.00445    0.00190   -0.01403
  4 Pd    0.00840   -0.01559   -0.00844
  5 Au    0.00276    0.00906   -0.04154
  6 Pd   -0.01670   -0.01248   -0.00219
  7 Pd    0.00091   -0.00254   -0.02337
  8 Pd   -0.00931   -0.00525    0.02601
  9 Pd   -0.00082   -0.00933   -0.02334
 10 Pd    0.00349    0.00926   -0.00239
 11 Au    0.00206   -0.00294    0.00272
 12 Pd   -0.00216    0.00001   -0.01321
 13 Pd   -0.00476    0.00529   -0.00271
 14 Pd    0.01755    0.01762   -0.01233
 15 Au   -0.00403   -0.00752    0.02399
 16 Pd   -0.01643    0.00980    0.01371
 17 Pd    0.00069    0.00497    0.01929
 18 Pd   -0.01631    0.00678    0.01092
 19 Pd    0.00059    0.02239   -0.00786
 20 Au   -0.00258    0.00438    0.00686
 21 Pd   -0.01099   -0.00452   -0.00538
 22 Pd    0.00592   -0.00444    0.02450
 23 Pd   -0.00896   -0.00526    0.01050
 24 Pd    0.00945   -0.00554   -0.00653
 25 Pd   -0.01155   -0.01516   -0.03159
 26 Pd    0.00569   -0.01462    0.01234
 27 Pd    0.01303   -0.01334   -0.01069
 28 Pd    0.00136   -0.00184   -0.00813
 29 Pd    0.00980   -0.00635    0.02579
 30 Pd    0.00185   -0.01706    0.01147
 31 Pd   -0.00884    0.00746    0.02015
 32 Pd    0.00292   -0.00097    0.00697
 33 Pd   -0.00003   -0.00077   -0.00278
 34 Pd    0.00022   -0.00161    0.01338
 35 Pd   -0.02264    0.01487    0.01235
 36 Au    0.00798    0.00987   -0.04093
 37 Pd    0.01482    0.01145    0.01075
 38 Pd    0.00488    0.00446   -0.01691
 39 Pd    0.01887    0.00732    0.01064
 40 Au    0.00118    0.01838    0.02933

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.958    15.957   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     83.240    83.240   1.5% ||
Hamiltonian:                                13.812     0.046   0.0% |
 Atomic:                                     5.501     4.635   0.1% |
  XC Correction:                             0.866     0.866   0.0% |
 Calculate atomic Hamiltonians:              5.619     5.619   0.1% |
 Communicate:                                0.013     0.013   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.037     0.037   0.0% |
 XC 3D grid:                                 2.596     2.596   0.0% |
LCAO initialization:                        56.981     0.379   0.0% |
 LCAO eigensolver:                           5.536     0.002   0.0% |
  Calculate projections:                     0.035     0.035   0.0% |
  DenseAtomicCorrection:                     0.030     0.030   0.0% |
  Distribute overlap matrix:                 0.005     0.005   0.0% |
  Orbital Layouts:                           0.275     0.275   0.0% |
  Potential matrix:                          5.160     5.160   0.1% |
  Sum over cells:                            0.029     0.029   0.0% |
 LCAO to grid:                              49.799    49.799   0.9% |
 Set positions (LCAO WFS):                   1.268     0.269   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.690     0.690   0.0% |
  ST tci:                                    0.238     0.238   0.0% |
  mktci:                                     0.068     0.068   0.0% |
PWDescriptor:                                0.661     0.661   0.0% |
Redistribute:                                0.031     0.031   0.0% |
SCF-cycle:                                5398.161   726.293  13.0% |----|
 Davidson:                                4007.743   840.343  15.0% |-----|
  Apply H:                                 387.932   377.395   6.7% |--|
   HMM T:                                   10.538    10.538   0.2% |
  Subspace diag:                           690.321     0.031   0.0% |
   calc_h_matrix:                          496.522   116.522   2.1% ||
    Apply H:                               380.000   369.516   6.6% |--|
     HMM T:                                 10.484    10.484   0.2% |
   diagonalize:                             10.512    10.512   0.2% |
   rotate_psi:                             183.255   183.255   3.3% ||
  calc. matrices:                         1458.278   698.496  12.5% |----|
   Apply H:                                759.782   739.285  13.2% |----|
    HMM T:                                  20.497    20.497   0.4% |
  diagonalize:                             281.010   281.010   5.0% |-|
  rotate_psi:                              349.860   349.860   6.2% |-|
 Density:                                  398.764     0.006   0.0% |
  Atomic density matrices:                   1.346     1.346   0.0% |
  Mix:                                     142.338   142.338   2.5% ||
  Multipole moments:                         0.090     0.090   0.0% |
  Pseudo density:                          254.983   254.978   4.6% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              249.068     1.001   0.0% |
  Atomic:                                   69.791    51.631   0.9% |
   XC Correction:                           18.160    18.160   0.3% |
  Calculate atomic Hamiltonians:           121.502   121.502   2.2% ||
  Communicate:                               0.068     0.068   0.0% |
  Poisson:                                   0.792     0.792   0.0% |
  XC 3D grid:                               55.914    55.914   1.0% |
 Orthonormalize:                            16.292     0.002   0.0% |
  calc_s_matrix:                             2.613     2.613   0.0% |
  inverse-cholesky:                          0.187     0.187   0.0% |
  projections:                               9.093     9.093   0.2% |
  rotate_psi_s:                              4.396     4.396   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      29.418    29.418   0.5% |
-------------------------------------------------------------------
Total:                                              5598.264 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 11:52:59 2023
